MMsINC Database Search


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MMsINC code: MMs00131810

Type: Neutral
Formula: C₁₈H₁₄N₆O

SMILES:

O=C(Nc1c2c(ccc1)cccc2)Cn1nc(nn1)-c1cccnc1

InChI:

InChI=1/C18H14N6O/c25-17(20-16-9-3-6-13-5-1-2-8-15(13)16)12-24-22-18(21-23-24)14-7-4-10-19-11-14/h1-11H,12H2,(H,20,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=98.0029 kcal/mol

Physical Properties
Molecular Weight: 330.351 g/mol	logS: -4.5313	SlogP: 2.7934	Reactive groups: 0

Topological Properties
Globularity: 0.0637918	Sterimol/B1: 2.96674	Sterimol/B2: 3.50035	Sterimol/B3: 5.35577
Sterimol/B4: 5.97238	Sterimol/L: 18.4193

Surface and Volume Properties
Accessible surface: 581.248	Positive charged surface: 336.193	Negative charged surface: 234.698	Volume: 304.375
Hydrophobic surface: 471.276	Hydrophilic surface: 109.972

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 5	Acid groups: 0	Basic groups: 0
Chiral centers: 0

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.